1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C23H26N4OS2 — CID 4617150

IUPAC1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCSCCC1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H26N4OS2/c1-13-19-14(9-10-29-4)20-16(11-23(2,3)12-17(20)28)24-21(19)27(26-13)22-25-15-7-5-6-8-18(15)30-22/h5-8,14,24H,9-12H2,1-4H3
InChIKeyYJOQTSVEXFWMEO-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.70
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 4617150) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID4617150
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCSCCC1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1nc2ccccc2s1
InChIInChI=1S/C23H26N4OS2/c1-13-19-14(9-10-29-4)20-16(11-23(2,3)12-17(20)28)24-21(19)27(26-13)22-25-15-7-5-6-8-18(15)30-22/h5-8,14,24H,9-12H2,1-4H3
InChIKeyYJOQTSVEXFWMEO-UHFFFAOYSA-N
XLogP5.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 4617150) is 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is CSCCC1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is YJOQTSVEXFWMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-13-19-14(9-10-29-4)20-16(11-23(2,3)12-17(20)28)24-21(19)27(26-13)22-25-15-7-5-6-8-18(15)30-22/h5-8,14,24H,9-12H2,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 438.62 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3,7,7-trimethyl-4-(2-methylsulfanylethyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 4617150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).